Related papers: Unified Implementation of Relativistic Wave Functi…
\texttt{MetaWave} is a C++ template-based architecture designed for unified implementation of nonrelativistic and relativistic wavefunction-based quantum chemical methods. It is highly modular, extendable, and efficient. This is achieved by…
It is shown that four-component (4C), quasi-four-component (Q4C), and exact two-component (X2C) relativistic Hartree-Fock (HF) equations can be implemented in an unified manner, by making use of the atomic nature of the small components of…
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the…
Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagonalizing a small Hamiltonian matrix at each…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
It has recently been shown that the SOiCI approach [J. Phys.: Condens. Matter 34 (2022) 224007], in conjunction with the spin-separated exact two-component relativistic Hamiltonian, can provide very accurate fine structures of systems…
In the paper we investigate the evolution of the relativistic particle (massive and massless) with spin defined by Hamiltonian containing the terms with momentum-spin-orbit coupling. We integrate the corresponding Hamiltonian equations in…
We report internally contracted relativistic multireference configuration interaction (ic-MRCI), complete active space second-order perturbation (CASPT2), and strongly contracted n-electron valence state perturbation theory (NEVPT2) on the…
A generalized vector particle theory with the use of an extended set of Lorentz group irredicible representations, including scalar, two 4-vectors, and antisymmetric 2-rang tensor, is investigated. Initial equations depend upon four complex…
A new computational framework for spinor-based relativistic exact two-component (X2C) calculations is developed using contracted basis sets with a spin-orbit contraction scheme. Generally contracted j-adapted basis sets using primitive…
The relativistic free particle system in 1+1 dimensions is formulated as a ``bi-Hamiltonian system''. One Hamiltonian generates ordinary time translations, and another generates (essentially) boosts. Any observer, accelerated or not, sees…
The relativistic spinning particle model, proposed in [3,4], is analyzed in a Hamiltonian framework. The spin is simulated by extending the configuration space by introducing a light-like four vector degree of freedom. The model is heavily…
An approximate relativistic two-component Hamiltonian for use in molecular electronic structure calculations is derived in the form of a sum of fixed atom-centered kinetic and spin-orbit operators added to the non-relativistic Hamiltonian.…
Since its inception, the ReSpect program has been evolving to provide powerful tools for simulating spectroscopic processes and exploring emerging research areas, all while incorporating relativistic effects, particularly spin-orbit…
Due to non-linear structure, iterative Green's function methods can result in multiple different solutions even for simple molecular systems. In contrast to the wave-function methods, a detailed and careful analysis of such molecular…
A method is suggested to build simple multiconfigurational wave functions specified uniquely by an energy cutoff $\Lambda$. These are constructed from a model space containing determinants with energy relative to that of the most stable…
The development of a novel exact two-component (X2C) scheme with the inclusion of the picture-change correction for the fluctuation potential, the X2Ccorr scheme, is reported, hereby establishing a hierarchy of X2C schemes with systematic…
Relativistic spin effects drive subtle molecular phenomena ranging from intersystem crossing in photodynamic therapy to spin-mediated catalysis and high-resolution spectroscopy. These effects are described by the Pauli-Breit Hamiltonian,…
Exact diagonalization and other numerical studies of quantum spin systems are notoriously limited by the exponential growth of the Hilbert space dimension with system size. A common and well-known practice to reduce this increasing…
We provide a framework for generic 4D conformal bootstrap computations. It is based on the unification of two independent approaches, the covariant (embedding) formalism and the non-covariant (conformal frame) formalism. We construct their…